Mol-GDL

Molecular geometric deep learning

Requirements

• torch 1.4.1
• torch-cluster 1.5.4
• torch-geometric 2.0.4
• torch-scatter 2.0.4
• torch-sparse 0.6.1
• torch-spline-conv 1.2.0
• numpy 1.21.6
• pandas 0.24.2
• sklearn 0.20.3

Step 1: run creat_data_DC.py

• Running the creat_data_DC.py file will generate three .pt files for training set, test set and validation set in the data folder for the downstream graph neural network model.

Step 2: run training_GCN.py

• Run the training_GCN.py file to get the results directly.

Contacts

If you have any questions or comments, please feel free to email Cong Shen (cshen[at]hnu[dot]edu[dot]cn) and/or Jiawei Luo (luojiawei[at]hnu[dot]edu[dot]cn) and/or Kelin Xia(xiakelin[at]ntu[dot]edu[dot]sg).